ChemSpider 2D Image | L-838417 | C19H19F2N7O

L-838417

  • Molecular FormulaC19H19F2N7O
  • Average mass399.397 Da
  • Monoisotopic mass399.161926 Da
  • ChemSpider ID8084532

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,4-Triazolo[4,3-b]pyridazine, 3-(2,5-difluorophenyl)-7-(1,1-dimethylethyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]- [ACD/Index Name]
286456-42-6 [RN]
3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy]-1,2,4-triazolo[4,3-b]pyridazine
3-(2,5-Difluorophenyl)-7-(2-methyl-2-propanyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy][1,2,4]triazolo[4,3-b]pyridazine [ACD/IUPAC Name]
3-(2,5-Difluorophényl)-7-(2-méthyl-2-propanyl)-6-[(1-méthyl-1H-1,2,4-triazol-5-yl)méthoxy][1,2,4]triazolo[4,3-b]pyridazine [French] [ACD/IUPAC Name]
3-(2,5-Difluorphenyl)-7-(2-methyl-2-propanyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy][1,2,4]triazolo[4,3-b]pyridazin [German] [ACD/IUPAC Name]
7-tert-Butyl-3-(2,5-difluorophenyl)-6-[(1-methyl-1H-1,2,4-triazol-5-yl)methoxy][1,2,4]triazolo[4,3-b]pyridazine
8CZO0970G3
L-838,417
L-838417
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FRC 8653 | [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 100 mM in DMSO and to 20 mM in ethanol with sonication Tocris Bioscience 3250
      Soluble to 100 mM in DMSO and to 25 mM in ethanol Tocris Bioscience 3250
      Soluble to 50 mM in DMSO and to 20 mM in ethanol with sonication Tocris Bioscience 3250
  • Miscellaneous

    • Safety:

      Manufactured and sold under license from Merck & Co., Inc. for use solely for preclinical research purposes (ie: not for administration to or other use in humans) Tocris Bioscience 3250

    • Bio Activity:

      GABAA and A-rho Receptors Tocris Bioscience 3250
      Ion Channels Tocris Bioscience 3250
      Ligand-gated Ion Channels Tocris Bioscience 3250
      Subtype-selective GABAA partial agonist Tocris Bioscience 3250
      Subtype-selective GABAA receptor partial agonist. Selectively binds to ?1, ?2, ?3 and ?5 subunits (Ki values are 0.79, 0.67, 0.67 and 2.25 nM respectively) but displays no efficacy at ?1 (?1-sparing). Exhibits non-sedative anxiolytic, antinociceptive and anti-inflammatory activity in vivo. Tocris Bioscience 3250
      Subtype-selective GABAA receptor partial agonist. Selectively binds to ?1, ?2, ?3 and ?5 subunits (Ki values are 0.79, 0.67, 0.67 and 2.25 nM respectively) but displays no efficacy at ?1 (?1-sparing). Exhibits non-sedative anxiolytic, antinociceptive and anti-inflammatory activity in vivo. Tocris Bioscience 3250
      Subtype-selective GABAA receptor partial agonist. Selectively binds to alpha1, alpha2, alpha3 and alpha5 subunits (Ki values are 0.79, 0.67, 0.67 and 2.25 nM respectively) but displays no efficacy at alpha1 (alpha1-sparing). Exhibits non-sedative anxiolytic, antinociceptive and anti-inflammatory activity in vivo. Tocris Bioscience 3250

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 104.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.47
ACD/KOC (pH 5.5): 969.93
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.54
ACD/KOC (pH 7.4): 970.55
Polar Surface Area: 83 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 283.6±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.129
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.84 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.425E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -10.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1146
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2324  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1915
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1229
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1285 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.085E+006
      Log Koc:  6.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.399 (BCF = 250.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.399E+009  hours   (1.833E+008 days)
    Half-Life from Model Lake : 4.799E+010  hours   (1.999E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.95e-005       23.1         1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.82            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

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